Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 3 of 3
Full-Text Articles in Physical Sciences and Mathematics
Computational Study Of The Reactions Of Heteroatomic Compounds On Ceo2, Suman Bhasker Ranganath
Computational Study Of The Reactions Of Heteroatomic Compounds On Ceo2, Suman Bhasker Ranganath
LSU Doctoral Dissertations
The mechanisms of ambient-temperature reactions of heteroatomic compounds catalyzed by ceria (CeO2), an archetypical reducible oxide, for enzyme mimetics, environmental protection, and chemical synthesis are investigated in this dissertation using theoretical methods. CeO2 is modeled with thermodynamically stable low-index surfaces exposed by commonly studied ceria thin films and nano particles. To understand phosphatase-like dephosphorylation activity, stable adsorption states and surface reactions of model phosphates are examined. Binding of the central P-atom to surface lattice oxygen (Olatt) supplemented by phosphoryl O-Ce interaction is the only stable adsorption state for the un-dissociated molecule. Deprotonation of phosphate monoesters, …
Computational Studies On Bimetallic Catalysis And X-Ray Absorption Spectroscopy, Sayakkarage R. G. Fernando
Computational Studies On Bimetallic Catalysis And X-Ray Absorption Spectroscopy, Sayakkarage R. G. Fernando
LSU Doctoral Dissertations
Computational studies are very important to gain an insight into reaction mechanisms and in interpreting and understanding complicated experimental observations. This report contains a discussion on computational studies performed on bimetallic catalysis and on X-ray absorption spectroscopy of insulators. The viability of a bimetallic rhodium and cobalt catalysts for industrially important hydroformylation and aldehyde-water shift catalysis (AWS) is discussed. Density functional theory (DFT) studies were used for bimetallic catalysis and time-dependent DFT studies were used for excited state dynamics. These studies were performed using Gaussian 09 package and NWChem. Hydroformylation is experimentally performed in acetone and 30% water/acetone systems and …
Ab Initio Molecular Dynamics Simulations Of Methylaluminoxane (Mao) Synthesis By Hydrolysis Of Trimethylaluminum, Lacramioara Negureanu
Ab Initio Molecular Dynamics Simulations Of Methylaluminoxane (Mao) Synthesis By Hydrolysis Of Trimethylaluminum, Lacramioara Negureanu
LSU Doctoral Dissertations
MAO is the co-catalyst in the metallocene catalytic systems, which are widely used in single site olefin polymerization due to their high stereoselectivity. To date, the precise structure of MAO, the particular compound or compounds catalytically active in MAO, have eluded researchers. MAO, a white amorphous powder, is not a good sample for a direct spectroscopic characterization, and its NMR spectra are broad and almost featureless. Many structural models have been proposed but none are generally accepted. In the first part of this work the MAO formation mechanism was addressed. Molecular dynamics simulations at MP2 configuration interaction theory level have …